(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C16H16N4O2 — CID 122531444

IUPAC(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESN[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2NC1=O
InChIInChI=1S/C16H16N4O2/c17-12-10-20(15(21)8-11-4-3-7-18-9-11)14-6-2-1-5-13(14)19-16(12)22/h1-7,9,12H,8,10,17H2,(H,19,22)/t12-/m0/s1
InChIKeyWXPAYGMBKQCPCT-LBPRGKRZSA-N
MW296.33 g/mol
LogP0.94
Rot. Bonds2

About (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 122531444) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID122531444
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESN[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2NC1=O
InChIInChI=1S/C16H16N4O2/c17-12-10-20(15(21)8-11-4-3-7-18-9-11)14-6-2-1-5-13(14)19-16(12)22/h1-7,9,12H,8,10,17H2,(H,19,22)/t12-/m0/s1
InChIKeyWXPAYGMBKQCPCT-LBPRGKRZSA-N
XLogP0.94
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
CID 122531443
tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 118076962
(3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 143013487
3-methyl-5-(pyridine-3-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43837352
(3S)-3-methyl-5-(2-quinolin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 124623018
(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 118076604
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 95326480
1-(4-amino-3-methylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 79879332
1-piperidin-4-yl-2-pyridin-3-ylethanone
CID 83687076
(1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
CID 95794347
ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate
CID 40961208

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 122531444) is (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2NC1=O.
What is the InChIKey of (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is WXPAYGMBKQCPCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N4O2/c17-12-10-20(15(21)8-11-4-3-7-18-9-11)14-6-2-1-5-13(14)19-16(12)22/h1-7,9,12H,8,10,17H2,(H,19,22)/t12-/m0/s1.
What are the key properties of (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 296.33 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 122531444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).